Hi Joy,
This is a limitation of sander, not 3D-RISM. There is no easy way to get around this.
You *may* not benefit from 96 processors anyway. The parallelization depends on FFTW, which does a slab decomposition along the z-axis. Parallelization will not be linear in general but if you have fewer than 4 grid points per process, there will be a large slow down. 3D-RISM should report to you the size grid it is using.
Tyler
> On Aug 2, 2016, at 2:26 PM, Jingyi Yan <jyan7.ualberta.ca> wrote:
>
> Hi all,
>
> I am running MD simulations coupled with 3d-RISM calculations. When I run
> the system on 96 processors, it reported that: Must have more residues than
> processors!
>
> Since RISM/MD simulation is super time consuming, and I am wondering if I
> can use more processors to calculate.
>
> Thanks!
> Joy
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Received on Tue Aug 02 2016 - 15:00:02 PDT
